Materials Data on LiFePCO7 by Materials Project

Abstract

LiFeCPO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.20 Å. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.23 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.30 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the second O site, O is bonded in a T-shaped geometry to one Li, one Fe, and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom.